USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 CYS SG : rot 86:sc= -0.278 USER MOD Set 1.2: A 10 CYS SG : rot -67:sc= 0.834 USER MOD Set 1.3: A 19 HIS : no HD1:sc= -8.12! C(o=-13!,f=-12!) USER MOD Set 1.4: A 22 HIS : no HE2:sc= -5.82! C(o=-13!,f=-21!) USER MOD Set 1.5: A 23 CYS SG : rot 109:sc= 0.0996 USER MOD Single : A 1 ALA N :NH3+ -108:sc= 0.0808 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -6.95! C(o=-7!,f=-8.3!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.323 4.288 4.949 1.00 0.00 N ATOM 2 CA ALA A 1 -1.719 2.879 5.207 1.00 0.00 C ATOM 3 C ALA A 1 -2.241 2.216 3.937 1.00 0.00 C ATOM 4 O ALA A 1 -2.206 2.805 2.858 1.00 0.00 O ATOM 5 CB ALA A 1 -2.772 2.820 6.304 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.286 4.367 4.971 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.673 4.581 4.015 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.732 4.903 5.681 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.835 2.333 5.536 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.053 1.782 6.483 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.367 3.250 7.220 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.651 3.386 5.995 1.00 0.00 H new ATOM 13 N VAL A 2 -2.728 0.987 4.075 1.00 0.00 N ATOM 14 CA VAL A 2 -3.260 0.245 2.938 1.00 0.00 C ATOM 15 C VAL A 2 -4.784 0.296 2.915 1.00 0.00 C ATOM 16 O VAL A 2 -5.401 0.196 1.854 1.00 0.00 O ATOM 17 CB VAL A 2 -2.800 -1.228 2.959 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.313 -1.935 4.205 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.257 -1.949 1.700 1.00 0.00 C ATOM 0 H VAL A 2 -2.765 0.485 4.962 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.871 0.722 2.038 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.710 -1.246 2.985 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.977 -2.972 4.199 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.927 -1.434 5.093 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.403 -1.907 4.217 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.923 -2.986 1.733 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.345 -1.920 1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.831 -1.459 0.825 1.00 0.00 H new ATOM 29 N TYR A 3 -5.388 0.456 4.090 1.00 0.00 N ATOM 30 CA TYR A 3 -6.842 0.525 4.200 1.00 0.00 C ATOM 31 C TYR A 3 -7.399 1.626 3.302 1.00 0.00 C ATOM 32 O TYR A 3 -8.506 1.512 2.776 1.00 0.00 O ATOM 33 CB TYR A 3 -7.252 0.776 5.652 1.00 0.00 C ATOM 34 CG TYR A 3 -8.490 0.015 6.072 1.00 0.00 C ATOM 35 CD1 TYR A 3 -9.746 0.386 5.608 1.00 0.00 C ATOM 36 CD2 TYR A 3 -8.401 -1.073 6.930 1.00 0.00 C ATOM 37 CE1 TYR A 3 -10.879 -0.307 5.990 1.00 0.00 C ATOM 38 CE2 TYR A 3 -9.530 -1.771 7.316 1.00 0.00 C ATOM 39 CZ TYR A 3 -10.766 -1.384 6.843 1.00 0.00 C ATOM 40 OH TYR A 3 -11.893 -2.076 7.226 1.00 0.00 O ATOM 0 H TYR A 3 -4.893 0.540 4.978 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.255 -0.430 3.875 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.426 0.499 6.307 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.426 1.843 5.792 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.838 1.229 4.939 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.434 -1.379 7.302 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.849 -0.006 5.622 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.444 -2.615 7.984 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.639 -2.807 7.828 1.00 0.00 H new ATOM 50 N TYR A 4 -6.619 2.688 3.130 1.00 0.00 N ATOM 51 CA TYR A 4 -7.026 3.808 2.291 1.00 0.00 C ATOM 52 C TYR A 4 -6.584 3.592 0.846 1.00 0.00 C ATOM 53 O TYR A 4 -7.172 4.147 -0.083 1.00 0.00 O ATOM 54 CB TYR A 4 -6.437 5.114 2.826 1.00 0.00 C ATOM 55 CG TYR A 4 -7.331 5.820 3.821 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.543 6.371 3.424 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.963 5.935 5.156 1.00 0.00 C ATOM 58 CE1 TYR A 4 -9.363 7.017 4.329 1.00 0.00 C ATOM 59 CE2 TYR A 4 -7.778 6.579 6.067 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.976 7.119 5.649 1.00 0.00 C ATOM 61 OH TYR A 4 -9.790 7.761 6.554 1.00 0.00 O ATOM 0 H TYR A 4 -5.701 2.796 3.561 1.00 0.00 H new ATOM 0 HA TYR A 4 -8.114 3.872 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.478 4.903 3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.240 5.784 1.989 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.849 6.293 2.391 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.025 5.514 5.487 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.302 7.440 4.005 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.478 6.659 7.101 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.371 7.744 7.440 1.00 0.00 H new ATOM 71 N CYS A 5 -5.547 2.778 0.662 1.00 0.00 N ATOM 72 CA CYS A 5 -5.025 2.484 -0.669 1.00 0.00 C ATOM 73 C CYS A 5 -6.137 1.996 -1.594 1.00 0.00 C ATOM 74 O CYS A 5 -6.869 1.063 -1.264 1.00 0.00 O ATOM 75 CB CYS A 5 -3.916 1.431 -0.579 1.00 0.00 C ATOM 76 SG CYS A 5 -3.265 0.890 -2.193 1.00 0.00 S ATOM 0 H CYS A 5 -5.051 2.310 1.420 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.612 3.403 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.095 1.834 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.299 0.562 -0.045 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.329 1.706 -2.579 1.00 0.00 H new ATOM 81 N ILE A 6 -6.259 2.635 -2.753 1.00 0.00 N ATOM 82 CA ILE A 6 -7.282 2.268 -3.725 1.00 0.00 C ATOM 83 C ILE A 6 -6.813 1.120 -4.614 1.00 0.00 C ATOM 84 O ILE A 6 -7.619 0.317 -5.083 1.00 0.00 O ATOM 85 CB ILE A 6 -7.666 3.466 -4.614 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.434 4.002 -5.346 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.311 4.560 -3.779 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.766 4.996 -6.438 1.00 0.00 C ATOM 0 H ILE A 6 -5.662 3.410 -3.042 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.156 1.949 -3.158 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.389 3.131 -5.358 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.770 4.476 -4.624 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.887 3.166 -5.781 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.577 5.399 -4.422 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.210 4.171 -3.301 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.610 4.896 -3.015 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.846 5.334 -6.914 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.406 4.520 -7.181 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.286 5.851 -6.006 1.00 0.00 H new ATOM 100 N LEU A 7 -5.505 1.050 -4.842 1.00 0.00 N ATOM 101 CA LEU A 7 -4.931 -0.001 -5.676 1.00 0.00 C ATOM 102 C LEU A 7 -5.270 -1.385 -5.119 1.00 0.00 C ATOM 103 O LEU A 7 -5.015 -1.667 -3.948 1.00 0.00 O ATOM 104 CB LEU A 7 -3.412 0.167 -5.767 1.00 0.00 C ATOM 105 CG LEU A 7 -2.924 1.003 -6.952 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.730 1.855 -6.549 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.568 0.104 -8.127 1.00 0.00 C ATOM 0 H LEU A 7 -4.824 1.707 -4.462 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.361 0.084 -6.674 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.057 0.628 -4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.955 -0.821 -5.826 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.731 1.668 -7.260 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.397 2.442 -7.405 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.018 2.525 -5.739 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.918 1.209 -6.214 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.223 0.715 -8.961 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.778 -0.586 -7.831 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.448 -0.462 -8.432 1.00 0.00 H new ATOM 119 N PRO A 8 -5.849 -2.270 -5.951 1.00 0.00 N ATOM 120 CA PRO A 8 -6.217 -3.624 -5.527 1.00 0.00 C ATOM 121 C PRO A 8 -5.000 -4.524 -5.341 1.00 0.00 C ATOM 122 O PRO A 8 -4.896 -5.248 -4.352 1.00 0.00 O ATOM 123 CB PRO A 8 -7.086 -4.132 -6.678 1.00 0.00 C ATOM 124 CG PRO A 8 -6.610 -3.377 -7.870 1.00 0.00 C ATOM 125 CD PRO A 8 -6.191 -2.023 -7.366 1.00 0.00 C ATOM 0 HA PRO A 8 -6.722 -3.625 -4.561 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.970 -5.207 -6.817 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.143 -3.947 -6.488 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.776 -3.890 -8.349 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.400 -3.288 -8.616 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.338 -1.634 -7.923 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.995 -1.293 -7.463 1.00 0.00 H new ATOM 133 N LYS A 9 -4.080 -4.472 -6.299 1.00 0.00 N ATOM 134 CA LYS A 9 -2.869 -5.281 -6.240 1.00 0.00 C ATOM 135 C LYS A 9 -1.660 -4.426 -5.875 1.00 0.00 C ATOM 136 O LYS A 9 -0.835 -4.102 -6.729 1.00 0.00 O ATOM 137 CB LYS A 9 -2.631 -5.977 -7.582 1.00 0.00 C ATOM 138 CG LYS A 9 -3.526 -7.185 -7.808 1.00 0.00 C ATOM 139 CD LYS A 9 -3.934 -7.311 -9.267 1.00 0.00 C ATOM 140 CE LYS A 9 -4.587 -8.655 -9.548 1.00 0.00 C ATOM 141 NZ LYS A 9 -4.524 -9.012 -10.992 1.00 0.00 N ATOM 0 H LYS A 9 -4.151 -3.878 -7.125 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.003 -6.036 -5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.792 -5.260 -8.387 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.589 -6.292 -7.639 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.004 -8.089 -7.496 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.417 -7.100 -7.186 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.626 -6.508 -9.523 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.057 -7.191 -9.903 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.092 -9.429 -8.961 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.628 -8.627 -9.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.980 -9.935 -11.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.018 -8.287 -11.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.530 -9.064 -11.294 1.00 0.00 H new ATOM 155 N CYS A 10 -1.563 -4.063 -4.601 1.00 0.00 N ATOM 156 CA CYS A 10 -0.456 -3.244 -4.121 1.00 0.00 C ATOM 157 C CYS A 10 0.493 -4.067 -3.254 1.00 0.00 C ATOM 158 O CYS A 10 1.703 -3.841 -3.254 1.00 0.00 O ATOM 159 CB CYS A 10 -0.987 -2.047 -3.328 1.00 0.00 C ATOM 160 SG CYS A 10 -0.369 -0.436 -3.913 1.00 0.00 S ATOM 0 H CYS A 10 -2.238 -4.323 -3.882 1.00 0.00 H new ATOM 0 HA CYS A 10 0.098 -2.879 -4.986 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.076 -2.046 -3.377 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.715 -2.170 -2.280 1.00 0.00 H new ATOM 0 HG CYS A 10 0.909 -0.355 -3.691 1.00 0.00 H new ATOM 165 N ALA A 11 -0.066 -5.020 -2.515 1.00 0.00 N ATOM 166 CA ALA A 11 0.729 -5.875 -1.643 1.00 0.00 C ATOM 167 C ALA A 11 0.242 -7.319 -1.698 1.00 0.00 C ATOM 168 O ALA A 11 -0.932 -7.579 -1.962 1.00 0.00 O ATOM 169 CB ALA A 11 0.685 -5.356 -0.215 1.00 0.00 C ATOM 0 H ALA A 11 -1.066 -5.219 -2.503 1.00 0.00 H new ATOM 0 HA ALA A 11 1.760 -5.853 -1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.283 -6.004 0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.087 -4.343 -0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.346 -5.348 0.138 1.00 0.00 H new ATOM 175 N ALA A 12 1.152 -8.255 -1.447 1.00 0.00 N ATOM 176 CA ALA A 12 0.814 -9.673 -1.468 1.00 0.00 C ATOM 177 C ALA A 12 0.702 -10.234 -0.053 1.00 0.00 C ATOM 178 O ALA A 12 0.886 -11.431 0.166 1.00 0.00 O ATOM 179 CB ALA A 12 1.850 -10.450 -2.264 1.00 0.00 C ATOM 0 H ALA A 12 2.128 -8.057 -1.227 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.157 -9.782 -1.951 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.585 -11.507 -2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.878 -10.076 -3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.831 -10.325 -1.805 1.00 0.00 H new ATOM 185 N ALA A 13 0.398 -9.363 0.904 1.00 0.00 N ATOM 186 CA ALA A 13 0.262 -9.775 2.296 1.00 0.00 C ATOM 187 C ALA A 13 -0.247 -8.628 3.163 1.00 0.00 C ATOM 188 O ALA A 13 0.124 -8.508 4.330 1.00 0.00 O ATOM 189 CB ALA A 13 1.592 -10.289 2.827 1.00 0.00 C ATOM 0 H ALA A 13 0.241 -8.368 0.741 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.471 -10.581 2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.475 -10.593 3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.915 -11.144 2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.340 -9.499 2.762 1.00 0.00 H new ATOM 195 N ALA A 14 -1.102 -7.788 2.585 1.00 0.00 N ATOM 196 CA ALA A 14 -1.664 -6.649 3.305 1.00 0.00 C ATOM 197 C ALA A 14 -0.568 -5.795 3.936 1.00 0.00 C ATOM 198 O ALA A 14 -0.790 -5.138 4.954 1.00 0.00 O ATOM 199 CB ALA A 14 -2.638 -7.131 4.370 1.00 0.00 C ATOM 0 H ALA A 14 -1.421 -7.875 1.620 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.200 -6.027 2.587 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.051 -6.273 4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.447 -7.689 3.898 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.115 -7.777 5.076 1.00 0.00 H new ATOM 205 N ASN A 15 0.614 -5.809 3.329 1.00 0.00 N ATOM 206 CA ASN A 15 1.742 -5.035 3.833 1.00 0.00 C ATOM 207 C ASN A 15 1.633 -3.577 3.417 1.00 0.00 C ATOM 208 O ASN A 15 1.365 -3.262 2.257 1.00 0.00 O ATOM 209 CB ASN A 15 3.061 -5.628 3.335 1.00 0.00 C ATOM 210 CG ASN A 15 3.063 -5.863 1.838 1.00 0.00 C ATOM 211 OD1 ASN A 15 3.210 -4.929 1.051 1.00 0.00 O ATOM 212 ND2 ASN A 15 2.899 -7.118 1.436 1.00 0.00 N ATOM 0 H ASN A 15 0.815 -6.348 2.487 1.00 0.00 H new ATOM 0 HA ASN A 15 1.722 -5.082 4.922 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.879 -4.956 3.595 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.248 -6.571 3.848 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.892 -7.338 0.440 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.780 -7.862 2.123 1.00 0.00 H new ATOM 219 N VAL A 16 1.836 -2.697 4.383 1.00 0.00 N ATOM 220 CA VAL A 16 1.760 -1.265 4.155 1.00 0.00 C ATOM 221 C VAL A 16 3.156 -0.663 4.002 1.00 0.00 C ATOM 222 O VAL A 16 3.414 0.100 3.071 1.00 0.00 O ATOM 223 CB VAL A 16 1.006 -0.586 5.319 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.589 0.781 5.656 1.00 0.00 C ATOM 225 CG2 VAL A 16 -0.475 -0.471 4.993 1.00 0.00 C ATOM 0 H VAL A 16 2.058 -2.955 5.345 1.00 0.00 H new ATOM 0 HA VAL A 16 1.214 -1.091 3.228 1.00 0.00 H new ATOM 0 HB VAL A 16 1.128 -1.215 6.201 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.028 1.223 6.480 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.634 0.669 5.946 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.522 1.430 4.783 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.994 0.009 5.822 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.604 0.126 4.090 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.891 -1.466 4.833 1.00 0.00 H new ATOM 235 N ALA A 17 4.050 -1.013 4.923 1.00 0.00 N ATOM 236 CA ALA A 17 5.420 -0.510 4.890 1.00 0.00 C ATOM 237 C ALA A 17 6.034 -0.676 3.504 1.00 0.00 C ATOM 238 O ALA A 17 6.907 0.093 3.103 1.00 0.00 O ATOM 239 CB ALA A 17 6.268 -1.223 5.933 1.00 0.00 C ATOM 0 H ALA A 17 3.850 -1.642 5.701 1.00 0.00 H new ATOM 0 HA ALA A 17 5.395 0.555 5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.287 -0.839 5.898 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.848 -1.049 6.924 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.276 -2.293 5.725 1.00 0.00 H new ATOM 245 N ALA A 18 5.566 -1.683 2.774 1.00 0.00 N ATOM 246 CA ALA A 18 6.060 -1.950 1.431 1.00 0.00 C ATOM 247 C ALA A 18 5.198 -1.260 0.380 1.00 0.00 C ATOM 248 O ALA A 18 5.658 -0.982 -0.727 1.00 0.00 O ATOM 249 CB ALA A 18 6.108 -3.450 1.175 1.00 0.00 C ATOM 0 H ALA A 18 4.843 -2.328 3.092 1.00 0.00 H new ATOM 0 HA ALA A 18 7.070 -1.546 1.356 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.479 -3.635 0.167 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.773 -3.922 1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.107 -3.868 1.275 1.00 0.00 H new ATOM 255 N HIS A 19 3.943 -0.985 0.730 1.00 0.00 N ATOM 256 CA HIS A 19 3.023 -0.328 -0.190 1.00 0.00 C ATOM 257 C HIS A 19 3.278 1.181 -0.231 1.00 0.00 C ATOM 258 O HIS A 19 3.403 1.769 -1.300 1.00 0.00 O ATOM 259 CB HIS A 19 1.566 -0.630 0.210 1.00 0.00 C ATOM 260 CG HIS A 19 0.718 0.589 0.429 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.104 1.091 -0.555 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.630 1.383 1.524 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.659 2.170 -0.044 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.249 2.389 1.214 1.00 0.00 N ATOM 0 H HIS A 19 3.543 -1.207 1.642 1.00 0.00 H new ATOM 0 HA HIS A 19 3.194 -0.721 -1.192 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.108 -1.242 -0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.569 -1.225 1.123 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.152 1.249 2.460 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.358 2.801 -0.573 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.536 3.156 1.823 1.00 0.00 H new ATOM 272 N THR A 20 3.351 1.803 0.941 1.00 0.00 N ATOM 273 CA THR A 20 3.582 3.246 1.032 1.00 0.00 C ATOM 274 C THR A 20 4.715 3.699 0.112 1.00 0.00 C ATOM 275 O THR A 20 4.746 4.849 -0.327 1.00 0.00 O ATOM 276 CB THR A 20 3.894 3.641 2.476 1.00 0.00 C ATOM 277 OG1 THR A 20 4.079 5.042 2.584 1.00 0.00 O ATOM 278 CG2 THR A 20 5.136 2.972 3.024 1.00 0.00 C ATOM 0 H THR A 20 3.254 1.334 1.842 1.00 0.00 H new ATOM 0 HA THR A 20 2.669 3.745 0.707 1.00 0.00 H new ATOM 0 HB THR A 20 3.034 3.309 3.058 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.276 5.275 3.515 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.300 3.295 4.052 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.007 1.890 3.000 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.997 3.248 2.415 1.00 0.00 H new ATOM 286 N THR A 21 5.645 2.793 -0.177 1.00 0.00 N ATOM 287 CA THR A 21 6.779 3.107 -1.044 1.00 0.00 C ATOM 288 C THR A 21 6.319 3.763 -2.346 1.00 0.00 C ATOM 289 O THR A 21 6.951 4.697 -2.839 1.00 0.00 O ATOM 290 CB THR A 21 7.571 1.834 -1.353 1.00 0.00 C ATOM 291 OG1 THR A 21 8.831 2.152 -1.917 1.00 0.00 O ATOM 292 CG2 THR A 21 6.864 0.897 -2.311 1.00 0.00 C ATOM 0 H THR A 21 5.637 1.836 0.176 1.00 0.00 H new ATOM 0 HA THR A 21 7.420 3.814 -0.517 1.00 0.00 H new ATOM 0 HB THR A 21 7.680 1.327 -0.394 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.323 1.326 -2.106 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.484 0.017 -2.483 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.910 0.590 -1.882 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.689 1.409 -3.257 1.00 0.00 H new ATOM 300 N HIS A 22 5.217 3.265 -2.894 1.00 0.00 N ATOM 301 CA HIS A 22 4.671 3.798 -4.141 1.00 0.00 C ATOM 302 C HIS A 22 3.473 4.696 -3.875 1.00 0.00 C ATOM 303 O HIS A 22 3.266 5.698 -4.560 1.00 0.00 O ATOM 304 CB HIS A 22 4.255 2.661 -5.079 1.00 0.00 C ATOM 305 CG HIS A 22 3.649 1.484 -4.373 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.241 0.240 -4.359 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.510 1.367 -3.642 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.499 -0.591 -3.652 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.444 0.065 -3.204 1.00 0.00 N ATOM 0 H HIS A 22 4.682 2.493 -2.496 1.00 0.00 H new ATOM 0 HA HIS A 22 5.455 4.388 -4.616 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.539 3.045 -5.805 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.128 2.327 -5.639 1.00 0.00 H new ATOM 0 HD1 HIS A 22 5.117 -0.001 -4.823 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.792 2.149 -3.442 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.718 -1.633 -3.470 1.00 0.00 H new ATOM 318 N CYS A 23 2.679 4.318 -2.887 1.00 0.00 N ATOM 319 CA CYS A 23 1.492 5.063 -2.528 1.00 0.00 C ATOM 320 C CYS A 23 1.822 6.187 -1.550 1.00 0.00 C ATOM 321 O CYS A 23 2.537 5.980 -0.571 1.00 0.00 O ATOM 322 CB CYS A 23 0.482 4.106 -1.913 1.00 0.00 C ATOM 323 SG CYS A 23 -0.628 3.309 -3.121 1.00 0.00 S ATOM 0 H CYS A 23 2.841 3.489 -2.315 1.00 0.00 H new ATOM 0 HA CYS A 23 1.073 5.521 -3.424 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.019 3.332 -1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.121 4.650 -1.187 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.323 2.050 -3.225 1.00 0.00 H new ATOM 328 N PHE A 24 1.298 7.376 -1.826 1.00 0.00 N ATOM 329 CA PHE A 24 1.536 8.534 -0.970 1.00 0.00 C ATOM 330 C PHE A 24 0.246 8.992 -0.300 1.00 0.00 C ATOM 331 O PHE A 24 0.060 10.181 -0.035 1.00 0.00 O ATOM 332 CB PHE A 24 2.137 9.681 -1.786 1.00 0.00 C ATOM 333 CG PHE A 24 1.423 9.932 -3.083 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.169 10.521 -3.097 1.00 0.00 C ATOM 335 CD2 PHE A 24 2.007 9.577 -4.290 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.490 10.753 -4.290 1.00 0.00 C ATOM 337 CE2 PHE A 24 1.353 9.806 -5.485 1.00 0.00 C ATOM 338 CZ PHE A 24 0.102 10.395 -5.485 1.00 0.00 C ATOM 0 H PHE A 24 0.706 7.564 -2.635 1.00 0.00 H new ATOM 0 HA PHE A 24 2.241 8.241 -0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.117 10.592 -1.187 1.00 0.00 H new ATOM 0 HB3 PHE A 24 3.184 9.459 -1.994 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.299 10.802 -2.165 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.984 9.116 -4.296 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.467 11.214 -4.287 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.818 9.525 -6.418 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.411 10.575 -6.418 1.00 0.00 H new ATOM 348 N LYS A 25 -0.644 8.043 -0.030 1.00 0.00 N ATOM 349 CA LYS A 25 -1.918 8.351 0.610 1.00 0.00 C ATOM 350 C LYS A 25 -2.734 9.321 -0.239 1.00 0.00 C ATOM 351 O LYS A 25 -2.248 9.710 -1.322 1.00 0.00 O ATOM 352 CB LYS A 25 -1.686 8.943 2.001 1.00 0.00 C ATOM 353 CG LYS A 25 -1.597 7.897 3.100 1.00 0.00 C ATOM 354 CD LYS A 25 -0.607 8.305 4.179 1.00 0.00 C ATOM 355 CE LYS A 25 0.733 7.611 3.998 1.00 0.00 C ATOM 356 NZ LYS A 25 1.324 7.196 5.301 1.00 0.00 N ATOM 357 OXT LYS A 25 -3.851 9.683 0.187 1.00 1.00 O ATOM 0 H LYS A 25 -0.507 7.055 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.479 7.422 0.708 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.765 9.526 1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.497 9.633 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.581 7.750 3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.296 6.942 2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.465 9.385 4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.015 8.060 5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.605 6.735 3.362 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.422 8.281 3.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.237 6.727 5.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.470 8.034 5.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.678 6.537 5.781 1.00 0.00 H new